Information card for entry 1515062

Structure parameters

• Formula: C26 H26 N2 O4 S
• Calculated formula: C26 H26 N2 O4 S
• SMILES: S1(=O)(=O)N2C(CN1C(=O)OCc1ccccc1)CCC(C2)(c1ccccc1)c1ccccc1
• Title of publication: Metal-free diamination of alkenes employing bromide catalysis
• Authors of publication: Chávez, Patricia; Kirsch, Jonathan; Hövelmann, Claas H.; Streuff, Jan; Martínez-Belmonte, Marta; Escudero-Adán, Eduardo C.; Martin, Eddy; Muñiz, Kilian
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 2375
• a: 6.5173 ± 0.0006 Å
• b: 21.874 ± 0.002 Å
• c: 15.6036 ± 0.0013 Å
• α: 90°
• β: 90.991 ± 0.003°
• γ: 90°
• Cell volume: 2224.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No